Phenol, 3-bromo-5-chloro- (CED0148781)

Record Information
Version1.0
Creation Date2016-06-03 10:35:38 UTC
Update Date2026-08-23 09:36:44 UTC
Accession NumberCHEM043090
Identification
Common NamePhenol, 3-bromo-5-chloro-
ClassSmall Molecule
Description
Phenol, 3-bromo-5-chloro- is an organic compound with the chemical formula C6H4BrClO and an average molecular weight of 207.45 g/mol. Phenol, 3-bromo-5-chloro- belongs to the halophenols, a subclass of phenols within the organic compounds. It is classified as a benzenoid. The compound has been identified in or released from 19 recorded sources across various sectors. In drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including freshwater, seawater, surface water, and groundwater. Within the sector of wastewater, sanitation, and biosolids, it is detected in unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. In marine, shipping, and aquaculture environments, it is found in bilge water and ballast water, while agriculture and land management sources include irrigation water. It is also recorded in two other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC6H4BrClO
Average Molecular Mass207.450 g/mol
Monoisotopic Mass205.913 g/mol
CAS Registry Number56962-04-0
IUPAC Name3-bromo-5-chlorophenol
Traditional Name3-bromo-5-chlorophenol
SMILESOC1=CC(Br)=CC(Cl)=C1
InChI IdentifierInChI=1S/C6H4BrClO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChI KeyGMGWXLPFRHYWAS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-chlorophenols. These are chlorophenols carrying a iodine at the C3 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentM-chlorophenols
Alternative Parents
Substituents
  • 3-bromophenol
  • 3-chlorophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Bromobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl bromide
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organochloride
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.08 g/LALOGPS
logP3.14ALOGPS
logP3.04ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)8.14ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.47 m³·mol⁻¹ChemAxon
Polarizability15.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-f050e9e9194a49e3105aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-5744cff81307f572ee9bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1590000000-8a83ef8de8e297b08488Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-d24332d3bb0cee049929Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-5d1c682eeeca10aad367Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-1690000000-c0d4d1f2bbf3d7d8142cNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1031.0Log mg/kg[580:1800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)1726.23
Click to view 3D structureUnconventional myosin-VaQ02440Gallus gallusPredicted (SEA)0.467095
Click to view 3D structureMyosin light chain kinase 2, skeletal/cardiac muscleP07313Oryctolagus cuniculusPredicted (SEA)0.467095
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)456.741
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)974.361
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)4008.77
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1763.99
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)699.787
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)4048.0
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)170.568
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)1343.13
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)3312.8
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)3379.59
Click to view 3D structureGlutamine synthetase, chloroplasticP25462Zea maysPredicted (SEA)4.7488
Click to view 3D structureProline--tRNA ligase, cytoplasmicP78600Candida albicansPredicted (SEA)32.8524
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)5205.08
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)2678.17
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)2316.79
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)4427.83
Click to view 3D structureSubtilisin BLP29599Bacillus lentusPredicted (SEA)0.856341
Click to view 3D structureIsocitrate lyaseQ9P8Q7Candida albicansPredicted (SEA)8.17417
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)2651.08
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)30.3612
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)1535.03
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)2047.98
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID22630180
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References